3-chloranyl-5-methoxy-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonyloxy-benzoic acid

Systemtic Name: 3-chloranyl-5-methoxy-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonyloxy-benzoic acid Openeye Name: 3-chloro-5-methoxy-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonyloxy-benzoic acid CAS Name: 3-chloro-5-methoxy-4-[4-(1-pyrrolidinylsulfonyl)phenyl]sulfonyloxybenzoic acid IUPAC Name: 3-chloro-5-methoxy-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonyloxybenzoic acid Traditional Name: 3-chloro-5-methoxy-4-(4-pyrrolidinosulfonylphenyl)sulfonyloxy-benzoic acid Formula: C18H18ClNO8S2 MolecularWeight: 475.92042

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C(=O)O)Cl)OS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

Isomeric SMILES

COC1=C(C(=CC(=C1)C(=O)O)Cl)OS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

InChI

InChI=1S/C18H18ClNO8S2/c1-27-16-11-12(18(21)22)10-15(19)17(16)28-30(25,26)14-6-4-13(5-7-14)29(23,24)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22)